tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

C14H21F3N2O4 — CID 121288194

IUPACtert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H]2CN(C(=O)C(F)(F)F)CC[C@@H]21
InChIInChI=1S/C14H21F3N2O4/c1-13(2,3)23-12(21)19-6-7-22-10-8-18(5-4-9(10)19)11(20)14(15,16)17/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyZUDHUARAFWIWJX-UWVGGRQHSA-N
MW338.33 g/mol
LogP1.79
Rot. Bonds

About tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 121288194) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
PubChem CID121288194
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Nametert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H]2CN(C(=O)C(F)(F)F)CC[C@@H]21
InChIInChI=1S/C14H21F3N2O4/c1-13(2,3)23-12(21)19-6-7-22-10-8-18(5-4-9(10)19)11(20)14(15,16)17/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyZUDHUARAFWIWJX-UWVGGRQHSA-N
XLogP1.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (CID 121288194) is tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H]2CN(C(=O)C(F)(F)F)CC[C@@H]21.
What is the InChIKey of tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The InChIKey is ZUDHUARAFWIWJX-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-13(2,3)23-12(21)19-6-7-22-10-8-18(5-4-9(10)19)11(20)14(15,16)17/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,8aS)-6-(2,2,2-trifluoroacetyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 121288194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).